Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease
Alzheimer’s disease (AD) is more commonly found in women than in men as the risk increases with age. Phytochemicals are screened in silico from Punica granatum peels for their antioxidant activity to be utilized for Alzheimer’s disease. Alzheimer’s disease is inhibited by the hormone estrogen, which...
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| Format: | Article |
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Frontiers Media S.A.
2023-10-01
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| Series: | Frontiers in Molecular Biosciences |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fmolb.2023.1252178/full |
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| author | Shagufta Parveen Aneeqa Batool Nusrat Shafiq Maryam Rashid Ayesha Sultan Gezahign Fentahun Wondmie Yousef A. Bin Jardan Simone Brogi Mohammed Bourhia |
| author_facet | Shagufta Parveen Aneeqa Batool Nusrat Shafiq Maryam Rashid Ayesha Sultan Gezahign Fentahun Wondmie Yousef A. Bin Jardan Simone Brogi Mohammed Bourhia |
| author_sort | Shagufta Parveen |
| collection | DOAJ |
| description | Alzheimer’s disease (AD) is more commonly found in women than in men as the risk increases with age. Phytochemicals are screened in silico from Punica granatum peels for their antioxidant activity to be utilized for Alzheimer’s disease. Alzheimer’s disease is inhibited by the hormone estrogen, which protects the brain from the bad effects of amyloid beta and acetylcholine (ACh), and is important for memory processing. For the purpose, a library of about 1,000 compounds from P. granatum were prepared and studied by applying integrated computational calculations like 3D-QSAR, molecular docking, MD simulation, ADMET, and density functional theory (DFT). The 3D-QSAR model screened the active compounds B25, B29, B35, B40, B45, B46, B48, B61, and B66 by the field points and activity atlas model from the prepared library. At the molecular level, docking was performed on active compounds for leading hit compounds such as B25 and B35 that displayed a high MolDock score, efficacy, and compatibility with drug delivery against the antioxidant activity. Optimization of the structure and chemical reactivity parameter of the hit compound was calculated by DFT. Moreover, ADMET prediction was evaluated to check the bioavailability and toxicity of the hit compound. Hesperidin (B25) is found to be a hit compound after the whole study and can be synthesized for potent drug discovery in the future. |
| first_indexed | 2024-03-11T18:53:15Z |
| format | Article |
| id | doaj.art-0bea9815e278465db38faf98e438baaf |
| institution | Directory Open Access Journal |
| issn | 2296-889X |
| language | English |
| last_indexed | 2024-03-11T18:53:15Z |
| publishDate | 2023-10-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Molecular Biosciences |
| spelling | doaj.art-0bea9815e278465db38faf98e438baaf2023-10-11T07:23:50ZengFrontiers Media S.A.Frontiers in Molecular Biosciences2296-889X2023-10-011010.3389/fmolb.2023.12521781252178Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s diseaseShagufta Parveen0Aneeqa Batool1Nusrat Shafiq2Maryam Rashid3Ayesha Sultan4Gezahign Fentahun Wondmie5Yousef A. Bin Jardan6Simone Brogi7Mohammed Bourhia8Synthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, PakistanSynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, PakistanSynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, PakistanSynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, PakistanDepartment of Chemistry, University of Education, Lahore, PakistanDepartment of Biology, Bahir Dar University, Bahir Dar, EthiopiaDepartment of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaDepartment of Pharmacy, Pisa University, Pisa, ItalyDepartment of Chemistry and Biochemistry, Faculty of Medicine and Pharmacy, Ibn Zohr University, Laayoune, MoroccoAlzheimer’s disease (AD) is more commonly found in women than in men as the risk increases with age. Phytochemicals are screened in silico from Punica granatum peels for their antioxidant activity to be utilized for Alzheimer’s disease. Alzheimer’s disease is inhibited by the hormone estrogen, which protects the brain from the bad effects of amyloid beta and acetylcholine (ACh), and is important for memory processing. For the purpose, a library of about 1,000 compounds from P. granatum were prepared and studied by applying integrated computational calculations like 3D-QSAR, molecular docking, MD simulation, ADMET, and density functional theory (DFT). The 3D-QSAR model screened the active compounds B25, B29, B35, B40, B45, B46, B48, B61, and B66 by the field points and activity atlas model from the prepared library. At the molecular level, docking was performed on active compounds for leading hit compounds such as B25 and B35 that displayed a high MolDock score, efficacy, and compatibility with drug delivery against the antioxidant activity. Optimization of the structure and chemical reactivity parameter of the hit compound was calculated by DFT. Moreover, ADMET prediction was evaluated to check the bioavailability and toxicity of the hit compound. Hesperidin (B25) is found to be a hit compound after the whole study and can be synthesized for potent drug discovery in the future.https://www.frontiersin.org/articles/10.3389/fmolb.2023.1252178/fullantioxidantacetylcholineamyloid betaAlzheimer’s diseasepharmacophore |
| spellingShingle | Shagufta Parveen Aneeqa Batool Nusrat Shafiq Maryam Rashid Ayesha Sultan Gezahign Fentahun Wondmie Yousef A. Bin Jardan Simone Brogi Mohammed Bourhia Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease Frontiers in Molecular Biosciences antioxidant acetylcholine amyloid beta Alzheimer’s disease pharmacophore |
| title | Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease |
| title_full | Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease |
| title_fullStr | Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease |
| title_full_unstemmed | Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease |
| title_short | Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer’s disease |
| title_sort | developmental landscape of computational techniques to explore the potential phytochemicals from punica granatum peels for their antioxidant activity in alzheimer s disease |
| topic | antioxidant acetylcholine amyloid beta Alzheimer’s disease pharmacophore |
| url | https://www.frontiersin.org/articles/10.3389/fmolb.2023.1252178/full |
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